1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea

C20H27N3S — CID 8600302

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN(C)Cc2ccccc2)cc1C
InChIInChI=1S/C20H27N3S/c1-16-10-11-19(14-17(16)2)22-20(24)21-12-7-13-23(3)15-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,24)
InChIKeyRGILTNPBNDXREE-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.11
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea

1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 8600302) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID8600302
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN(C)Cc2ccccc2)cc1C
InChIInChI=1S/C20H27N3S/c1-16-10-11-19(14-17(16)2)22-20(24)21-12-7-13-23(3)15-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,24)
InChIKeyRGILTNPBNDXREE-UHFFFAOYSA-N
XLogP4.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-[3-[benzyl(methyl)amino]propyl]-3-propylthiourea
CID 115573153
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea (CID 8600302) is 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCCCN(C)Cc2ccccc2)cc1C.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is RGILTNPBNDXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-16-10-11-19(14-17(16)2)22-20(24)21-12-7-13-23(3)15-18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 341.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 8600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).